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Ferric Stearate
CAS: 555-36-2 | C18H36FeO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
555-36-2
Molecular Formula:
C18H36FeO2
Molecular Mass:
340.33 g/mol
Names and Synonyms:
Ferric Stearate
Octadecanoic acid, iron(3+) salt (3:1)
Stearic acid, iron(3+) salt
Octadecanoic acid, iron(3+) salt
Ferric stearate
Iron(III) stearate
Ferric tristearate
Iron tristearate
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)O.[Fe]
InChI:
InChI=1S/C18H36O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.33 g/mol | CAS Common Chemistry |
| 340.32899999999995 g/mol | RDKit | |
| 340.206467892 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ferric_stearate | CAS Common Chemistry |
| Canonical SMILES | [Fe].O=C(O)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H36O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20); | CAS Common Chemistry |
| InChI Key | InChIKey=PHACENXRVBYYEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ferric stearate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.330000000000006 | RDKit |
| Molar Refractivity | 87.18180000000008 | RDKit |
